CID 195529

Armillarilin

Structural Information

Molecular Formula
C24H30O7
SMILES
CC1=CC(=CC(=C1C(=O)O[C@@H]2C[C@]3([C@@]2(C(=C[C@]4([C@@H]3CC(C4)(C)C)O)C=O)O)C)O)OC
InChI
InChI=1S/C24H30O7/c1-13-6-15(30-5)7-16(26)19(13)20(27)31-18-10-22(4)17-9-21(2,3)12-23(17,28)8-14(11-25)24(18,22)29/h6-8,11,17-18,26,28-29H,9-10,12H2,1-5H3/t17-,18-,22-,23+,24+/m1/s1
InChIKey
JGQMXVRWAOSIBE-NUXVFQDLSA-N
Compound name
[(2R,2aS,4aR,7aR,7bR)-3-formyl-2a,4a-dihydroxy-6,6,7b-trimethyl-2,5,7,7a-tetrahydro-1H-cyclobuta[e]inden-2-yl] 2-hydroxy-4-methoxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

430.19916 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.206436 203.0
[M+Na]+ 453.188378 210.3
[M-H]- 429.191884 207.9
[M+NH4]+ 448.232983 216.4
[M+K]+ 469.162318 209.4
[M+H-H2O]+ 413.196420 195.8
[M+HCOO]- 475.197361 213.3
[M+CH3COO]- 489.213011 226.4
[M+Na-2H]- 451.173826 203.7
[M]+ 430.19861142 216.3
[M]- 430.19970858 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.